Crystallography Open Database

Information card for entry 7055629

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Structure parameters

Formula	C45 H53 F12 N5 O12 S2
Calculated formula	C45 H53 F12 N5 O12 S2
SMILES	FC(F)(F)c1cc(NC2=C(N[C@@H](CCCNC3=C(Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C(=O)C3=O)C(=O)N3CCOCCOCCOCCOCCOCC3)C(=O)C2=O)cc(c1)C(F)(F)F.S(=O)(C)C.S(=O)(C)C
Title of publication	An ion pair receptor facilitating the extraction of chloride salt from the aqueous to the organic phase
Authors of publication	Zdanowski, Szymon; Piątek, Piotr; Romański, Jan
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	8
Pages of publication	7190
a	8.8305 ± 0.0017 Å
b	9.1614 ± 0.0018 Å
c	16.76 ± 0.003 Å
α	75.104 ± 0.005°
β	81.51 ± 0.005°
γ	77.835 ± 0.005°
Cell volume	1274.6 ± 0.4 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0248
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0559
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7055629.cif
185612	2016-08-07	cif/ Updating files of 7055629 Original log message: Adding full bibliography for 7055629.cif.	7055629.cif
183465	2016-06-15	cif/ Adding structures of 7055629 via cif-deposit CGI script.	7055629.cif